N-[2-(ethanesulfonyl)ethyl]-5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 618420
• 分子式: C12H19FN4O2S
• 平均质量: 302.3682632
• 单一同位素质量: 302.12127509
• SMILES: n1c(c(cnc1NCCS(=O)(=O)CC)F)N1CCCC1
• Canonical SMILES: CCS(=O)(=O)CCNc1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C12H19FN4O2S/c1-2-20(18,19)8-5-14-12-15-9-10(13)11(16-12)17-6-3-4-7-17/h9H,2-8H2,1H3,(H,14,15,16)
• InChIKey: RMSYFUPWPHZALZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethanesulfonyl)ethyl]-5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(ethanesulfonyl)ethyl]-5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-amine
• 别名: N-[2-(ethylsulfonyl)ethyl]-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 17.742605
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4907322
• LogD (pH = 7.4): 0.63870347
• Log P: 0.6409901
• 摩尔折射率: 78.0946 cm^3
• 极化性: 28.789787 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.81
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6